4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C19H19F3N4O4 — CID 133497644

IUPAC4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C19H19F3N4O4/c1-24-15(14(11-23)16(27)25(2)17(24)28)26-8-6-18(29,7-9-26)12-4-3-5-13(10-12)30-19(20,21)22/h3-5,10,29H,6-9H2,1-2H3
InChIKeyKTMJANTURNFGMO-UHFFFAOYSA-N
MW424.38 g/mol
LogP1.34
Rot. Bonds3

About 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133497644) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133497644
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Name4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C19H19F3N4O4/c1-24-15(14(11-23)16(27)25(2)17(24)28)26-8-6-18(29,7-9-26)12-4-3-5-13(10-12)30-19(20,21)22/h3-5,10,29H,6-9H2,1-2H3
InChIKeyKTMJANTURNFGMO-UHFFFAOYSA-N
XLogP1.34
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133497644) is 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is KTMJANTURNFGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-24-15(14(11-23)16(27)25(2)17(24)28)26-8-6-18(29,7-9-26)12-4-3-5-13(10-12)30-19(20,21)22/h3-5,10,29H,6-9H2,1-2H3.
What are the key properties of 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 424.38 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133497644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).